2-[[2-[2-[diethyl(prop-2-enyl)azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-prop-2-enylazanium dibromide

C20H40Br2N4O2 — CID 24833562

IUPAC2-[[2-[2-[diethyl(prop-2-enyl)azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-prop-2-enylazanium dibromide
SMILESC=CC[N+](CC)(CC)CCNC(=O)C(=O)NCC[N+](CC)(CC)CC=C.[Br-].[Br-]
InChIInChI=1S/C20H38N4O2.2BrH/c1-7-15-23(9-3,10-4)17-13-21-19(25)20(26)22-14-18-24(11-5,12-6)16-8-2;;/h7-8H,1-2,9-18H2,3-6H3;2*1H
InChIKeyFOTLDWRKMJSPSH-UHFFFAOYSA-N
MW528.37 g/mol
LogP-4.69
Rot. Bonds14

About 2-[[2-[2-[diethyl(prop-2-enyl)azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-prop-2-enylazanium dibromide

2-[[2-[2-[diethyl(prop-2-enyl)azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-prop-2-enylazanium dibromide (PubChem CID 24833562) has the molecular formula C20H40Br2N4O2 and a molecular weight of 528.37 g/mol. Its IUPAC name is 2-[[2-[2-[diethyl(prop-2-enyl)azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-prop-2-enylazanium dibromide.

Molecular Properties

Compound Name2-[[2-[2-[diethyl(prop-2-enyl)azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-prop-2-enylazanium dibromide
PubChem CID24833562
Molecular FormulaC20H40Br2N4O2
Molecular Weight528.37 g/mol
Exact Mass526.15
IUPAC Name2-[[2-[2-[diethyl(prop-2-enyl)azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-prop-2-enylazanium dibromide
SMILESC=CC[N+](CC)(CC)CCNC(=O)C(=O)NCC[N+](CC)(CC)CC=C.[Br-].[Br-]
InChIInChI=1S/C20H38N4O2.2BrH/c1-7-15-23(9-3,10-4)17-13-21-19(25)20(26)22-14-18-24(11-5,12-6)16-8-2;;/h7-8H,1-2,9-18H2,3-6H3;2*1H
InChIKeyFOTLDWRKMJSPSH-UHFFFAOYSA-N
XLogP-4.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.37
LogP ≤ 5-4.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-N,N-bis(prop-2-enyl)acetamide
CID 24694747
2-[acetyl(propan-2-yl)amino]-N-prop-2-enylacetamide
CID 113158100
N-allyl-N'-[3-(dimethylamino)propyl]ethanediamide
CID 2206810
2-(diethylamino)-N-prop-2-enylacetamide
CID 51050232
N,N',N'-tris(prop-2-enyl)oxamide
CID 19437518
N-[2-(dimethylamino)ethyl]-2-[methyl(prop-2-enyl)amino]acetamide
CID 21130022
2-(ethylamino)-N,N-bis(prop-2-enyl)acetamide
CID 53796586
N,N-bis(prop-2-enyl)-2-(prop-2-enylamino)acetamide
CID 54818176
2-[4-[2-(dimethylamino)-2-oxoethyl]-8,11-diethyl-1,4,8,11-tetrazacyclotetradec-1-yl]-N-prop-2-enylacetamide
CID 58212209
N-[2-[acetyl(prop-2-enyl)amino]ethyl]acetamide
CID 58837113
2-[methyl(prop-2-enyl)amino]-N-propan-2-ylacetamide
CID 59962239
N-[2-(dimethylamino)ethyl]-2-(prop-2-enylamino)acetamide
CID 79285555

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[diethyl(prop-2-enyl)azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-prop-2-enylazanium dibromide?
The IUPAC name of 2-[[2-[2-[diethyl(prop-2-enyl)azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-prop-2-enylazanium dibromide (CID 24833562) is 2-[[2-[2-[diethyl(prop-2-enyl)azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-prop-2-enylazanium dibromide.
What is the SMILES notation for 2-[[2-[2-[diethyl(prop-2-enyl)azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-prop-2-enylazanium dibromide?
The canonical SMILES for 2-[[2-[2-[diethyl(prop-2-enyl)azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-prop-2-enylazanium dibromide is C=CC[N+](CC)(CC)CCNC(=O)C(=O)NCC[N+](CC)(CC)CC=C.[Br-].[Br-].
What is the InChIKey of 2-[[2-[2-[diethyl(prop-2-enyl)azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-prop-2-enylazanium dibromide?
The InChIKey is FOTLDWRKMJSPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2.2BrH/c1-7-15-23(9-3,10-4)17-13-21-19(25)20(26)22-14-18-24(11-5,12-6)16-8-2;;/h7-8H,1-2,9-18H2,3-6H3;2*1H.
What are the key properties of 2-[[2-[2-[diethyl(prop-2-enyl)azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-prop-2-enylazanium dibromide?
2-[[2-[2-[diethyl(prop-2-enyl)azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-prop-2-enylazanium dibromide has a molecular weight of 528.37 g/mol, XLogP of -4.69, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[diethyl(prop-2-enyl)azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-prop-2-enylazanium dibromide is sourced from PubChem (CID 24833562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).